12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid

C20H22F3N5O2S — CID 155837538

IUPAC12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3n2CC2CN(Cc4ccsc4)CC2C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5S.C2HF3O2/c1-21-8-15(5-20-21)17-6-19-18-4-14-9-22(7-13-2-3-24-12-13)10-16(14)11-23(17)18;3-2(4,5)1(6)7/h2-3,5-6,8,12,14,16H,4,7,9-11H2,1H3;(H,6,7)
InChIKeyYDGPZYAWAYKVMB-UHFFFAOYSA-N
MW453.49 g/mol
LogP3.28
Rot. Bonds3

About 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid

12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid (PubChem CID 155837538) has the molecular formula C20H22F3N5O2S and a molecular weight of 453.49 g/mol. Its IUPAC name is 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
PubChem CID155837538
Molecular FormulaC20H22F3N5O2S
Molecular Weight453.49 g/mol
Exact Mass453.14
IUPAC Name12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid
SMILESCn1cc(-c2cnc3n2CC2CN(Cc4ccsc4)CC2C3)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5S.C2HF3O2/c1-21-8-15(5-20-21)17-6-19-18-4-14-9-22(7-13-2-3-24-12-13)10-16(14)11-23(17)18;3-2(4,5)1(6)7/h2-3,5-6,8,12,14,16H,4,7,9-11H2,1H3;(H,6,7)
InChIKeyYDGPZYAWAYKVMB-UHFFFAOYSA-N
XLogP3.28
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[7-Methyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155823956
1-[3-(1-Methylpyrazol-4-yl)-1'-(1,3-thiazol-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-7-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
CID 155825140
8-methyl-7-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155825163
7-Methyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-3-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155825709
1-[3-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-thiophen-3-ylethanone;2,2,2-trifluoroacetic acid
CID 155828243
7-Methyl-3-(1-methylpyrazol-4-yl)-1'-(thiophen-2-ylmethyl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine];tris(2,2,2-trifluoroacetic acid)
CID 155828672
2-[[7-Ethyl-3-(1-methylpyrazol-4-yl)spiro[5,6-dihydroimidazo[1,2-a]pyrazine-8,4'-piperidine]-1'-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155829282
8-methyl-3-(pyrazol-1-ylmethyl)-7-(thiophen-2-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155829459
[2-(pyrazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 155831097
3-(1-Methylpyrazol-4-yl)-8-[4-(thiophen-2-ylmethyl)piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155832206
3-(1-Methylpyrazol-4-yl)-8-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]imidazo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
CID 155832233
7-(thiophen-3-ylmethyl)-2-(1,2,4-triazol-1-ylmethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;2,2,2-trifluoroacetic acid
CID 155832485

Frequently Asked Questions

What is the IUPAC name of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid?
The IUPAC name of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid (CID 155837538) is 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid is Cn1cc(-c2cnc3n2CC2CN(Cc4ccsc4)CC2C3)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid?
The InChIKey is YDGPZYAWAYKVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5S.C2HF3O2/c1-21-8-15(5-20-21)17-6-19-18-4-14-9-22(7-13-2-3-24-12-13)10-16(14)11-23(17)18;3-2(4,5)1(6)7/h2-3,5-6,8,12,14,16H,4,7,9-11H2,1H3;(H,6,7).
What are the key properties of 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid?
12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid has a molecular weight of 453.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-methylpyrazol-4-yl)-5-(thiophen-3-ylmethyl)-1,5,10-triazatricyclo[7.3.0.03,7]dodeca-9,11-diene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155837538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).